The effect of penetration on the multipole and multistreak expansions of molecular electrostatic potentials
作者： M. Berrondo , S. W. Eggleston , E. G. Larson
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摘要: We have separated the electrostatic potential of a molecule into two parts: an atomic-like part, which is expanded in spherical harmonics around each nucleus, plus overlap ellipsoidal pair nuclei. Neglect penetration effect these expansions yields superposition point and line multipoles. studied for case hydrogen molecules suggest approximation elliptical as screening factor potential.
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